1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)sulfanyl-ethanone Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(o-tolylsulfanyl)ethanone CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(2-methylphenyl)thio]ethanone IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)sulfanylethanone Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(o-tolylthio)ethanone Formula: C22H27N2O2S+ MolecularWeight: 383.52698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC1=CC=CC=C1SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C22H26N2O2S/c1-17-4-2-3-5-21(17)27-16-22(25)24-11-9-23(10-12-24)15-18-6-7-20-19(14-18)8-13-26-20/h2-7,14H,8-13,15-16H2,1H3/p+1